[(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-5-cyano-4-fluoro-4-methyloxolan-2-yl]methyl benzoate

C27H22FN5O5 — CID 58039282

IUPAC[(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-5-cyano-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)OC1(C#N)c1ccc2c(N)ncnn12
InChIInChI=1S/C27H22FN5O5/c1-26(28)22(37-25(35)18-10-6-3-7-11-18)20(14-36-24(34)17-8-4-2-5-9-17)38-27(26,15-29)21-13-12-19-23(30)31-16-32-33(19)21/h2-13,16,20,22H,14H2,1H3,(H2,30,31,32)/t20-,22-,26-,27?/m1/s1
InChIKeyZVWGDHZDVYPNIE-CBUCULJFSA-N
MW515.50 g/mol
LogP3.24
Rot. Bonds6

About [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-5-cyano-4-fluoro-4-methyloxolan-2-yl]methyl benzoate

[(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-5-cyano-4-fluoro-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 58039282) has the molecular formula C27H22FN5O5 and a molecular weight of 515.50 g/mol. Its IUPAC name is [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-5-cyano-4-fluoro-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-5-cyano-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
PubChem CID58039282
Molecular FormulaC27H22FN5O5
Molecular Weight515.50 g/mol
Exact Mass515.16
IUPAC Name[(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-5-cyano-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)OC1(C#N)c1ccc2c(N)ncnn12
InChIInChI=1S/C27H22FN5O5/c1-26(28)22(37-25(35)18-10-6-3-7-11-18)20(14-36-24(34)17-8-4-2-5-9-17)38-27(26,15-29)21-13-12-19-23(30)31-16-32-33(19)21/h2-13,16,20,22H,14H2,1H3,(H2,30,31,32)/t20-,22-,26-,27?/m1/s1
InChIKeyZVWGDHZDVYPNIE-CBUCULJFSA-N
XLogP3.24
TPSA141.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-5-cyano-4-fluoro-4-methyloxolan-2-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-5-cyano-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-5-cyano-4-fluoro-4-methyloxolan-2-yl]methyl benzoate (CID 58039282) is [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-5-cyano-4-fluoro-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-5-cyano-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-5-cyano-4-fluoro-4-methyloxolan-2-yl]methyl benzoate is C[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)OC1(C#N)c1ccc2c(N)ncnn12.
What is the InChIKey of [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-5-cyano-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is ZVWGDHZDVYPNIE-CBUCULJFSA-N. The full InChI is InChI=1S/C27H22FN5O5/c1-26(28)22(37-25(35)18-10-6-3-7-11-18)20(14-36-24(34)17-8-4-2-5-9-17)38-27(26,15-29)21-13-12-19-23(30)31-16-32-33(19)21/h2-13,16,20,22H,14H2,1H3,(H2,30,31,32)/t20-,22-,26-,27?/m1/s1.
What are the key properties of [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-5-cyano-4-fluoro-4-methyloxolan-2-yl]methyl benzoate?
[(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-5-cyano-4-fluoro-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 515.50 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-5-cyano-4-fluoro-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 58039282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).